GENERAL INFO

Title: 000285452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22S8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4262.56238271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1198 10.3141 -0.0009 10.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.6877 -272.8794 -265.6192 -1.0004 -7.6671 -0.1502

JOB |

Energies

Energy Value Units
SCF Done: -4262.56237571 Eh
Zero-point correction 0.412428 Eh
Thermal correction to Energy 0.449409 Eh
Thermal correction to Enthalpy 0.450353 Eh
Thermal correction to Gibbs Free Energy 0.336435 Eh
Sum of electronic and zero-point Energies -4262.149948 Eh
Sum of electronic and thermal Energies -4262.112967 Eh
Sum of electronic and thermal Enthalpies -4262.112023 Eh
Sum of electronic and thermal Free Energies -4262.225941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3119 -0.2208 -0.1033 10.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.3794 -256.1032 -266.1393 0.7724 0.5197 -7.3144

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